First-Principles Study of Lithium Intercalation and Diffusion in Oxygen-Defective Titanium Dioxide

2018 ◽  
Vol 122 (34) ◽  
pp. 19447-19454 ◽  
Author(s):  
Hsiu-Liang Yeh ◽  
Shih-Hsuan Tai ◽  
Chieh-Ming Hsieh ◽  
Bor Kae Chang
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
Lithium Intercalation ◽  
First Principles Study ◽  
And Diffusion

scholarly journals First principles characterisation of bio–nano interface

2021 ◽  
Author(s):  
Ian Rouse ◽  
David Power ◽  
Erik G. Brandt ◽  
Matthew Schneemilch ◽  
Konstantinos Kotsis ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
Computational Approach ◽  
Titania Nanoparticles ◽  
Coarse Grained ◽  
First Principles Study

We present a multiscale computational approach for the first-principles study of bio-nano interactions. Using titanium dioxide as a case study, we evaluate the affinity of titania nanoparticles to water and biomolecules through atomistic and coarse-grained techniques.

Adsorption and Diffusion of Lithium and Sodium on Defective Rhenium Disulfide: A First Principles Study

2018 ◽  
Vol 10 (6) ◽  
pp. 5373-5384 ◽  
Author(s):  
Sankha Mukherjee ◽  
Avinav Banwait ◽  
Sean Grixti ◽  
Nikhil Koratkar ◽  
Chandra Veer Singh
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
And Diffusion

scholarly journals First-principles study of Ni adatom migration on graphene with vacancies

RSC Advances ◽  
2019 ◽  
Vol 9 (33) ◽  
pp. 18823-18834
Author(s):  
E. E. Hernández-Vázquez ◽  
F. Munoz ◽  
S. López-Moreno ◽  
J. L. Morán-López
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
P Adsorption ◽  
First Principles Study ◽  
And Diffusion

Adsorption and diffusion of Ni atom over graphene with a vacancy were studied using first-principles calculations.

First-principles study of electronic and diffusion properties of intrinsic defects in 4H-SiC

2020 ◽  
Vol 127 (8) ◽  
pp. 085702 ◽  
Author(s):  
Xiaolan Yan ◽  
Pei Li ◽  
Lei Kang ◽  
Su-Huai Wei ◽  
Bing Huang
Keyword(s):  
First Principles ◽  
Intrinsic Defects ◽  
First Principles Study ◽  
And Diffusion ◽  
Diffusion Properties

scholarly journals Stress effects on stability and diffusion behavior of sulfur impurity in nickel: A first-principles study

2014 ◽  
Vol 90 ◽  
pp. 137-142 ◽  
Author(s):  
Nan Dong ◽  
Caili Zhang ◽  
Hui Liu ◽  
Juan Li ◽  
Xiaolei Wu ◽  
...  
Keyword(s):  
First Principles ◽  
Diffusion Behavior ◽  
Stress Effects ◽  
First Principles Study ◽  
And Diffusion
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